5-[(8-chloro-1,2,3,5,6,7-hexahydro-s-indacen-4-yl)carbamoylsulfamoyl]-2-methylfuran-3-carboxylic acid

C19H19ClN2O6S — CID 170717755

IUPAC5-[(8-chloro-1,2,3,5,6,7-hexahydro-s-indacen-4-yl)carbamoylsulfamoyl]-2-methylfuran-3-carboxylic acid
SMILESCc1oc(S(=O)(=O)NC(=O)Nc2c3c(c(Cl)c4c2CCC4)CCC3)cc1C(=O)O
InChIInChI=1S/C19H19ClN2O6S/c1-9-14(18(23)24)8-15(28-9)29(26,27)22-19(25)21-17-12-6-2-4-10(12)16(20)11-5-3-7-13(11)17/h8H,2-7H2,1H3,(H,23,24)(H2,21,22,25)
InChIKeyVSHLKLYXHAWECQ-UHFFFAOYSA-N
MW438.89 g/mol
LogP3.43
Rot. Bonds4

About 5-[(8-chloro-1,2,3,5,6,7-hexahydro-s-indacen-4-yl)carbamoylsulfamoyl]-2-methylfuran-3-carboxylic acid

5-[(8-chloro-1,2,3,5,6,7-hexahydro-s-indacen-4-yl)carbamoylsulfamoyl]-2-methylfuran-3-carboxylic acid (PubChem CID 170717755) has the molecular formula C19H19ClN2O6S and a molecular weight of 438.89 g/mol. Its IUPAC name is 5-[(8-chloro-1,2,3,5,6,7-hexahydro-s-indacen-4-yl)carbamoylsulfamoyl]-2-methylfuran-3-carboxylic acid.

Molecular Properties

Compound Name5-[(8-chloro-1,2,3,5,6,7-hexahydro-s-indacen-4-yl)carbamoylsulfamoyl]-2-methylfuran-3-carboxylic acid
PubChem CID170717755
Molecular FormulaC19H19ClN2O6S
Molecular Weight438.89 g/mol
Exact Mass438.07
IUPAC Name5-[(8-chloro-1,2,3,5,6,7-hexahydro-s-indacen-4-yl)carbamoylsulfamoyl]-2-methylfuran-3-carboxylic acid
SMILESCc1oc(S(=O)(=O)NC(=O)Nc2c3c(c(Cl)c4c2CCC4)CCC3)cc1C(=O)O
InChIInChI=1S/C19H19ClN2O6S/c1-9-14(18(23)24)8-15(28-9)29(26,27)22-19(25)21-17-12-6-2-4-10(12)16(20)11-5-3-7-13(11)17/h8H,2-7H2,1H3,(H,23,24)(H2,21,22,25)
InChIKeyVSHLKLYXHAWECQ-UHFFFAOYSA-N
XLogP3.43
TPSA125.71 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.89
LogP ≤ 53.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[(8-chloro-1,2,3,5,6,7-hexahydro-s-indacen-4-yl)carbamoylsulfamoyl]-2-methylfuran-3-carboxylic acid?
The IUPAC name of 5-[(8-chloro-1,2,3,5,6,7-hexahydro-s-indacen-4-yl)carbamoylsulfamoyl]-2-methylfuran-3-carboxylic acid (CID 170717755) is 5-[(8-chloro-1,2,3,5,6,7-hexahydro-s-indacen-4-yl)carbamoylsulfamoyl]-2-methylfuran-3-carboxylic acid.
What is the SMILES notation for 5-[(8-chloro-1,2,3,5,6,7-hexahydro-s-indacen-4-yl)carbamoylsulfamoyl]-2-methylfuran-3-carboxylic acid?
The canonical SMILES for 5-[(8-chloro-1,2,3,5,6,7-hexahydro-s-indacen-4-yl)carbamoylsulfamoyl]-2-methylfuran-3-carboxylic acid is Cc1oc(S(=O)(=O)NC(=O)Nc2c3c(c(Cl)c4c2CCC4)CCC3)cc1C(=O)O.
What is the InChIKey of 5-[(8-chloro-1,2,3,5,6,7-hexahydro-s-indacen-4-yl)carbamoylsulfamoyl]-2-methylfuran-3-carboxylic acid?
The InChIKey is VSHLKLYXHAWECQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19ClN2O6S/c1-9-14(18(23)24)8-15(28-9)29(26,27)22-19(25)21-17-12-6-2-4-10(12)16(20)11-5-3-7-13(11)17/h8H,2-7H2,1H3,(H,23,24)(H2,21,22,25).
What are the key properties of 5-[(8-chloro-1,2,3,5,6,7-hexahydro-s-indacen-4-yl)carbamoylsulfamoyl]-2-methylfuran-3-carboxylic acid?
5-[(8-chloro-1,2,3,5,6,7-hexahydro-s-indacen-4-yl)carbamoylsulfamoyl]-2-methylfuran-3-carboxylic acid has a molecular weight of 438.89 g/mol, XLogP of 3.43, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(8-chloro-1,2,3,5,6,7-hexahydro-s-indacen-4-yl)carbamoylsulfamoyl]-2-methylfuran-3-carboxylic acid is sourced from PubChem (CID 170717755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).